args: ["./target/release/fingerprint", "output/t141c.smiles", "-p", "t141c", "-e", "0.7", "-m", "10", "-t", "4", "-x"]65784 molecules, 203 clusters, 7924 noise points, pruned 0 empty clusters
PID: t141c, SMIRKS: [*:1]~[#6x3:2](~[#7,#8,#16])-[#6x3:3]~[*:4]
Central Molecule
14 atoms
SMILES: [H]C1=NC(=O)C2([H])N=C([H])N([H])C2=N1
Central Molecule
18 atoms
SMILES: [H]C1=C2C(=O)C3([H])OC(=O)N([H])C3([H])C2=C(Br)S1
Central Molecule
19 atoms
SMILES: [H]C1=NC2=C(N([H])[H])N3C(=NC([H])=C3[H])N=C2N1[H]
Central Molecule
20 atoms
SMILES: [H]C(=O)C1=C([H])C2([H])C(C#N)=NN([H])C2([H])C([H])=C1[H]
Central Molecule
22 atoms
SMILES: [H]C(=O)C12Oc3c([H])c([H])c([H])c([H])c3C(=O)C1([H])C2([H])[H]
Central Molecule
22 atoms
SMILES: [H]C1=C([H])C(=O)C2=C(N([H])C([H])([H])C([H])([H])[H])ON=C2C1=O
Central Molecule
23 atoms
SMILES: [H]C(=O)N1C([H])([H])C2([H])N3C(=O)N([H])C(=O)[C@@]3([H])C1([H])C2([H])[H]
Central Molecule
24 atoms
SMILES: [H]C(=O)C([H])([H])N1C2=C([H])C(=O)N([H])C(C([H])([H])[H])=C2C(=O)N1[H]
Central Molecule
24 atoms
SMILES: [H]C1=C(N([H])[H])SC2=C1C([H])([H])C1([H])N([H])C2([H])C([H])([H])C1([H])[H]
Central Molecule
25 atoms
SMILES: [H]C(=O)C([H])([H])C1([H])c2c([H])c([H])c([H])c([H])c2C2=C([H])N=C([H])N21
Central Molecule
25 atoms
SMILES: [H]N=C1N([H])C2(O[H])C(=O)c3c([H])c([H])c([H])c([H])c3C2(O[H])N1[H]
Central Molecule
26 atoms
SMILES: [H]C(=O)N1C2([H])C3([H])OC([H])(C(C#N)(OC(=O)C([H])([H])[H])C3([H])[H])C12[H]
Central Molecule
26 atoms
SMILES: [H]C1=C(C([H])([H])[H])N2N=C3C(=C2N=C1C(F)(F)F)C([H])([H])N([H])C3([H])[H]
Central Molecule
26 atoms
SMILES: [H]C1=NC2([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C2([H])C(=O)N1[H]
Central Molecule
26 atoms
SMILES: [H]N1N=C2C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C2([H])C1=O
Central Molecule
27 atoms
SMILES: [H]C([H])([H])C([H])([H])C1=C2C(=O)ON=C2C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])O1
Central Molecule
28 atoms
SMILES: [H]C(=O)C1=C(C([H])([H])[H])OC2([H])OC([H])(C([H])([H])[H])C([H])([H])C([H])([H])C2([H])S1
Central Molecule
28 atoms
SMILES: [H]C([H])=C1C(=O)O[C@]2([H])C([H])([H])C([H])([H])C([H])([H])N3C([H])=C([H])C([H])=C3[C@@]12[H]
Central Molecule
28 atoms
SMILES: [H]C1=C([H])N2N=C3C(=C2C(=O)N1[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C3([H])[H]
Central Molecule
28 atoms
SMILES: [H]C1=C(C(=O)C([H])([H])[H])OC2([H])C(=O)c3c([H])c([H])c([H])c([H])c3C(=O)C12[H]
Central Molecule
28 atoms
SMILES: [H]c1c([H])c2c3c(c1[H])[C@@]1([H])O[C@@]1([H])c1c(Br)c([H])c([H])c(c1-3)[C@@]1([H])O[C@@]21[H]
Central Molecule
29 atoms
SMILES: [H]/C1=C(/[H])C#CC([H])(C([H])([H])[H])[C@@]2([H])N(OC([H])([H])[H])C(=O)[C@]2([H])C([H])([H])C#C1
Central Molecule
30 atoms
SMILES: [H]C#C[C@]1(c2c([H])c(N([H])[H])c([H])c([H])c2F)N=C(N([H])[H])O[C@]2([H])C([H])([H])[C@]12[H]
Central Molecule
30 atoms
SMILES: [H]C([H])([H])O[C@@]1([H])O[C@@]2(C([H])([H])[H])C([H])([H])C(=O)[C@@]3([H])C([H])([H])[C@@]2([H])[C@]13C([H])([H])[H]
Central Molecule
31 atoms
SMILES: [H]/C(=C1\C(=O)N2C(C(=O)[O-])=C3C([H])([H])C([H])([H])C([H])([H])C([H])([H])C3([H])[C@@]12[H])C([H])([H])[H]
Central Molecule
31 atoms
SMILES: [H]C1=C2C(=C([H])/C(=N/N([H])C(=O)N([H])[H])C1=O)C([H])([H])C([H])(S(=O)(=O)[O-])N2C([H])([H])[H]
Central Molecule
31 atoms
SMILES: [H]C#CC([H])([H])N([H])C12OC3([H])C4([H])C5([H])C([H])([H])C([H])(C14[H])C1([H])C2([H])C3([H])C51[H]
Central Molecule
31 atoms
SMILES: [H]c1c([H])c(Cl)c2c(c1[H])C1([H])C(=C(C([H])([H])[H])N(C([H])([H])[H])C(=O)N1[H])C(=O)N2[H]
Central Molecule
32 atoms
SMILES: [H]/C(=N\N([H])C1=N[C@@]2([H])C([H])([H])S(=O)(=O)C([H])([H])[C@@]2([H])S1)c1c([H])c([H])c([H])c([H])c1[H]
Central Molecule
32 atoms
SMILES: [H]C#CC([H])([H])C12C([H])([H])C([H])([H])C3(C([H])([H])[H])O[C@]1(C([H])([H])[H])OO[C@]2(C([H])([H])[H])O3
Central Molecule
32 atoms
SMILES: [H]C(=O)C1=C(Cl)C(=O)C(C([H])([H])[H])=C2Oc3c(c(C([H])=O)c([H])c([H])c3C([H])([H])[H])N=C21
Central Molecule
32 atoms
SMILES: [H]C1=C([H])N(C([H])([H])C([H])([H])C([H])([H])[H])C2=NC([H])(N([H])[H])N([H])C(=O)C2=C1C([H])([H])[H]
Central Molecule
32 atoms
SMILES: [H]C1=C2N=C(C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])=C2N([H])C(C([H])([H])[H])=N1
Central Molecule
32 atoms
SMILES: [H]OC(=O)C([H])([H])[C@@]12O[C@@]([H])(C([H])=C([H])[H])[C@@]([H])(O[H])[C@]1([H])C(=O)N([H])[C@@]2([H])C(=O)O[H]
Central Molecule
32 atoms
SMILES: [H]OC([H])([H])[C@@]1([H])N([H])C2=Nc3c([H])c([H])c(C([H])([H])[H])c([H])c3C(=O)[C@]2(O[H])C1([H])[H]
Central Molecule
33 atoms
SMILES: [H]C1([H])C([H])([H])C([H])([C@]2([H])OO[C@]([H])(C3([H])C([H])([H])C([H])([H])C3([H])[H])[C@@]3([H])O[C@]32[H])C1([H])[H]
Central Molecule
33 atoms
SMILES: [H]C1=C([H])C(C([H])([H])[H])=C([H])N2N=C3C(=C12)C([H])([H])[C@@](N([H])[H])(C([H])([H])[H])C([H])([H])C3([H])[H]
Central Molecule
33 atoms
SMILES: [H]C1=NC2([H])C(=O)N([H])C(C([H])([H])c3c([H])c([H])c(OC([H])([H])[H])c([H])c3[H])=NC2([H])N1[H]
Central Molecule
33 atoms
SMILES: [H]C(=O)N1C([H])([H])C([H])([H])C2(C([H])([H])N([H])[C@@]3([H])C([H])([H])OC([H])([H])[C@@]23[H])C([H])([H])C1([H])[H]
Central Molecule
33 atoms
SMILES: [H]OC(=O)C([H])([H])C([H])([H])C1=C2C([H])=C(I)C(=O)C(I)=C2Oc2c(I)c(O[H])c(I)c([H])c21
Central Molecule
34 atoms
SMILES: [H]C1=C([H])/C(=N\c2c([H])c([H])c([H])c([H])c2[H])C([H])=C2Oc3c([H])c([H])c([H])c([H])c3C([H])=C12
Central Molecule
34 atoms
SMILES: [H]C1=C2C(=C(C(=O)C([H])([H])[H])S1)N=C([S+]([O-])C([H])([H])c1nc([H])c(C([H])([H])[H])c([H])c1[H])N2[H]
Central Molecule
34 atoms
SMILES: [H]c1c([H])c(C(F)(F)F)c([H])c([H])c1C1=C2C(C([H])([H])[H])(OC1=O)C([H])([H])OS(=O)(=O)C2([H])[H]
Central Molecule
35 atoms
SMILES: [H]C(=O)C1=C([H])C2=C(c3c([H])c([H])nc([H])c3OC2(C([H])([H])[H])C([H])([H])[H])N1C([H])([H])C([H])([H])F
Central Molecule
35 atoms
SMILES: [H]C1=C(C(=O)OC([H])([H])C([H])([H])[H])C(=O)OC2=C1C([H])([H])C([H])([H])C1=C([H])N(C([H])([H])[H])C([H])=C21
Central Molecule
35 atoms
SMILES: [H]C1=C([H])N(C([H])([H])C([H])([H])[H])C2=Nc3c([H])c([H])c([H])c([H])c3S(=O)(=O)N(C([H])([H])[H])C2=C1[H]
Central Molecule
35 atoms
SMILES: [H]c1c(Br)c2c(c([H])c1C#N)C(=O)N([H])C1([H])C(=N2)N(C([H])([H])[H])C([H])([H])C([H])([H])N1C([H])([H])[H]
Central Molecule
36 atoms
SMILES: [H]C(=NOC([H])([H])C([H])([H])[H])C1=C2C(=NO1)C([H])(c1c([H])c([H])c(Cl)c([H])c1[H])OC([H])([H])C2([H])[H]
Central Molecule
36 atoms
SMILES: [H]C(=O)N1C([H])([H])C([H])([H])O[C@@]2([H])C(C([H])([H])[H])(C([H])([H])[H])Oc3c([H])c([H])c(C#N)c([H])c3[C@@]12[H]
Central Molecule
36 atoms
SMILES: [H]C1=C([H])N(C([H])([H])C([H])([H])[H])C2=C(OC([H])([H])[H])C(=O)C(=O)N3C2=C1c1c([H])c([H])c([H])c([H])c13
Central Molecule
36 atoms
SMILES: [H]C1=C([H])N2N=C(C(F)(F)F)C(C([H])([H])C([H])([H])N([H])C(=O)C([H])([H])[H])=C2C2=C1OC([H])([H])C2([H])[H]
Central Molecule
36 atoms
SMILES: [H]C1=C(OC([H])([H])[H])C2([H])C([H])([H])C([H])([H])C1([H])[C@@]1(C#N)C(=O)c3c([H])c([H])c([H])c([H])c3OC21[H]
Central Molecule
37 atoms
SMILES: [H]C([H])=C(C([H])([H])[H])[C@@]12O[C@]1([H])[C@@]1(C([H])([H])[H])C(=C([H])C2=O)C([H])([H])C([H])([H])C([H])([H])[C@]1([H])C([H])([H])[H]
Central Molecule
37 atoms
SMILES: [H]C1=C2OC3(C([H])([H])C(=O)C2=NN1C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])N([H])C([H])([H])C3([H])[H]
Central Molecule
37 atoms
SMILES: [H]c1c([H])c([H])c(C23Sc4c([H])c(Br)c([H])c([H])c4N=C2c2c([H])c([H])c([H])c([H])c2C3=O)c([H])c1[H]
Central Molecule
38 atoms
SMILES: [H]C([H])=C([H])C([H])([H])[C@@]1([H])C(=O)C(C#N)=C([H])[C@@]2(C([H])([H])[H])c3nc([H])nc([H])c3C([H])([H])C([H])([H])[C@@]21[H]
Central Molecule
38 atoms
SMILES: [H]C1=C(Br)C(=O)C(Br)=C([H])C12C1=C(C(=O)C3=C4C1=NC([H])([H])C([H])([H])C4=C(Br)N3[H])N([H])C([H])([H])C2([H])[H]
Central Molecule
38 atoms
SMILES: [H]C1=C2C(=O)C(C([H])([H])[H])(C([H])([H])[H])C(=O)C(C([H])([H])[H])(C([H])([H])[H])C2(F)OOC1(C([H])([H])[H])C([H])([H])[H]
Central Molecule
39 atoms
SMILES: [H]C(=O)C1([H])N(C([H])([H])[H])C2([H])C3=Nc4c([H])c(C([H])([H])[H])c(C([H])([H])[H])c([H])c4N3C([H])([H])C2([H])C1([H])[H]
Central Molecule
39 atoms
SMILES: [H]C([H])([H])N(C([H])([H])[H])[C@]12C(=O)O[C@]([H])(C([H])([H])[H])C1([H])[C@@]([H])(C([H])([H])[H])C([H])(C([H])([H])[H])C(F)(F)C2([H])[H]
Central Molecule
39 atoms
SMILES: [H]C1=C(Br)N2C(=C1[H])c1c([H])c(C([H])([H])C([H])([H])[H])c(C([H])([H])C([H])([H])[H])n[n+]1-c1c([H])c([H])c(Cl)c([H])c12
Central Molecule
39 atoms
SMILES: [H]C1=C(C([H])([H])[H])OC(=O)C2=C1OC1(C([H])([H])[H])C(=C2[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])C1([H])[H]
Central Molecule
39 atoms
SMILES: [H]C1=C2Oc3c(C(=O)C([H])([H])[H])c([O-])c(C([H])([H])[H])c([O-])c3[C@@]2(C([H])([H])[H])C(=O)C([H])(C(=O)C([H])([H])[H])C1=O
Central Molecule
39 atoms
SMILES: [H]N=C1N([H])C23C([H])(C4([H])OC(O[H])(O[C@]([H])([C@]4(O[H])C([H])([H])O[H])[C@@]2([H])O[H])[C@@]3([H])O[H])[C@@]([H])(O[H])N1[H]
Central Molecule
39 atoms
SMILES: [H]O/N=C1\C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C2([H])c3c([H])c([H])c([H])c([H])c3C12OC(=O)C([H])([H])[H]
Central Molecule
39 atoms
SMILES: [H]c1c([H])c([H])c([C@]23O[C@@]4([H])C([H])([H])c5c([H])c([H])c([H])c([H])c5[C@]4([H])N2C(=O)C([H])([H])C3([H])[H])c([H])c1[H]
Central Molecule
40 atoms
SMILES: [H]C(=O)C1([H])C([H])=C2N(C(=O)C([H])([H])[H])C([H])([H])C([H])([H])C2([H])C2=C1N([H])C(C([H])([H])[H])=C2C(=O)OC([H])([H])[H]
Central Molecule
40 atoms
SMILES: [H]C1=C([H])C([H])(C([H])([H])[C@]23C(=O)O[C@@]2(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])Cl)C(=O)N3[H])C([H])([H])C([H])([H])C1([H])[H]
Central Molecule
40 atoms
SMILES: [H]OC(C([H])([H])[H])(C([H])([H])[H])C1([H])C2([H])C(=O)OC1([H])[C@@]1([H])OC(=O)[C@@]34O[C@]3([H])C([H])([H])[C@]2(O[H])[C@]41C([H])([H])[H]
Central Molecule
40 atoms
SMILES: [H]C1=C([H])C([H])([H])[C@@]([H])(C([H])([H])[H])C2=C1O[C@@]1([H])C([H])([H])C([H])([H])N3C([H])([H])C([H])([H])C([H])([H])[C@]3([H])[C@@]1([H])C2=O
Central Molecule
40 atoms
SMILES: [H]Oc1c([H])c([H])c(OC([H])([H])[H])c2c1C(=O)c1c(OC([H])([H])[H])c([H])c3c(c1O2)C1([H])C([H])=C([H])OC1([H])O3
Central Molecule
41 atoms
SMILES: [H]C(=O)C([H])([H])[C@@]1([H])C(=O)N([H])C2=C([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[C@]2(C(=O)OC([H])([H])[H])C1([H])[H]
Central Molecule
41 atoms
SMILES: [H]C1=C(C([H])([H])[H])C2=C3C(=C([H])C1=O)C([H])([H])C([H])([H])[C@]14C(=O)O[C@@]5([H])[C@]([H])(O[C@]2([H])[C@@]5([H])[C@@]31[H])[C@@]4([H])C([H])([H])[H]
Central Molecule
41 atoms
SMILES: [H]c1c([H])c([H])c2c(c1[H])C(=O)C(=O)C1=C2N=C2N=NN([H])N2C12C(=O)N(C([H])([H])[H])c1c(F)c([H])c([H])c([H])c12
Central Molecule
42 atoms
SMILES: [H]/C(=C(/[H])C12N3C([H])([H])C([H])([H])C1([H])[C@]14OC2([H])C([H])([H])C3([H])C1([H])[C@@]([H])(C([H])([H])[H])C([H])([H])O4)C([H])([H])C([H])([H])[H]
Central Molecule
42 atoms
SMILES: [H]C#Cc1c([H])c2c(c([H])c1O[H])[C@]1(C#N)C([H])([H])C([H])([H])C3(OC([H])([H])C([H])([H])O3)C3=C([H])O[C@]([H])(C2([H])[H])[C@@]31[H]
Central Molecule
42 atoms
SMILES: [H]C([H])=C([H])[C@@]1([H])OC(=O)C([H])=C2C1=C([H])[C@@]1([H])OC(=O)[C@@]3(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])[C@]31[H]
Central Molecule
42 atoms
SMILES: [H]C1=C(Br)N2C(=C1[H])C(=O)N(C([H])([H])[H])[C@@]1([H])[C@]3([H])N(C([H])([H])[H])C(=O)N(C([H])([H])[H])[C@]3(OC([H])([H])[H])C([H])([H])[C@@]21[H]
Central Molecule
42 atoms
SMILES: [H]C1=c2c([H])c([H])c([H])c([H])c2=C2C(=C(c3c([H])c([H])c([H])c([H])c3[H])C(c3c([H])c([H])c([H])c([H])c3[H])=NN2[H])S1
Central Molecule
42 atoms
SMILES: [H]N(C1=NC(=O)C2(S1)C([H])([H])C([H])([H])C([H])([H])C2([H])[H])C12C([H])([H])C3([H])C([H])([H])C([H])(C([H])([H])C1([H])C3([H])[H])C2([H])[H]
Central Molecule
42 atoms
SMILES: [H]O[C@]12C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])c3c(F)c([H])c4c([H])c(F)c(N([H])[H])nc4c3[H])[C@@]1([H])OC([H])([H])[C@]2([H])O[H]
Central Molecule
43 atoms
SMILES: [H]C(=O)C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C1([H])N([H])c2c([H])c([H])c([H])c3c2C1([H])SC([H])(C([H])([H])[H])C3([H])[H]
Central Molecule
43 atoms
SMILES: [H]N([H])C12N([H])C(C([H])([H])[H])=C(C(=O)OC([H])([H])C([H])([H])[H])C1(C#N)C(C(=O)OC([H])([H])C([H])([H])[H])=C(C([H])([H])[H])N2[H]
Central Molecule
43 atoms
SMILES: [H]OC([H])([H])C1=C([H])[C@]2(O[H])C([H])([H])C(C([H])([H])[H])(C([H])([H])O[H])C([H])([H])[C@]2([H])[C@@]2(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]12O[H]
Central Molecule
44 atoms
SMILES: [H]C(=O)C1=C([H])C([H])([H])[C@]23C(=O)OC(C([H])([H])[H])(C([H])([H])[H])[C@]([H])(C([H])([H])C2([H])[H])[C@@]3(OC(=O)C([H])([H])[H])C([H])([H])C1([H])[H]
Central Molecule
44 atoms
SMILES: [H]C(=O)N1C([H])([H])C([H])([H])N2[C@]3(C(=O)N([H])c4c(C([H])([H])[H])c(Cl)c([H])c([H])c43)[C@@]3([H])C(=O)N([H])C(=O)[C@@]3([H])[C@@]2([H])C1([H])[H]
Central Molecule
44 atoms
SMILES: [H]C1=C2C([H])(c3c([H])c(OC([H])([H])[H])c(OC([H])([H])[H])c([H])c3OC2(C([H])([H])[H])C([H])([H])[H])N2C(=O)N([H])C(=O)N2C1([H])[H]
Central Molecule
44 atoms
SMILES: [H]C1=C2c3c(c([H])c([H])c([H])c3C([H])([H])[C@@]3([H])C(C([H])([H])[H])(C([H])([H])[H])N4C(=O)C(=C([H])C([H])([H])[H])C(=O)[C@]4([H])[C@@]23[H])N1[H]
Central Molecule
44 atoms
SMILES: [H]C(=O)C12c3nc4c([H])c(C([H])([H])[H])c(C([H])([H])[H])c([H])c4nc3C(C([H])([H])[H])(C([H])([H])C1([H])[H])C2(C([H])([H])[H])C([H])([H])[H]
Central Molecule
44 atoms
SMILES: [H]OC1([H])OC([H])([H])[C@]2(C([H])([H])[H])[C@@]1(O[H])[C@]1([H])OC(=O)[C@]([H])(O[H])[C@]3(C1([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]23O[H]
Central Molecule
45 atoms
SMILES: [H]C(=O)C([H])([H])C1([H])N=C(c2c([H])c([H])c(Cl)c([H])c2[H])c2c([H])c(OC([H])([H])[H])c([H])c([H])c2C2=C1SC(=O)N2C([H])([H])[H]
Central Molecule
45 atoms
SMILES: [H]C(=O)[C@@]12C(=O)C([H])=C([H])C(=O)[C@]1([H])[C@@]1([H])C(=C([H])C2([H])[H])OC2([H])OC3(OC21[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C3([H])[H]
Central Molecule
45 atoms
SMILES: [H]O[C@@]1([H])[C@@]2([H])O[C@@]2([H])C2(Oc3c([H])c([H])c([H])c4c([H])c([H])c([H])c(c34)O2)[C@@]23O[C@@]12C(=O)c1c([H])c([H])c([H])c([H])c1C3=O
Central Molecule
45 atoms
SMILES: [H]OC1([H])C([H])([H])C([H])([H])C23c4c([H])c5c(c([H])c4C4([H])OC1(OC([H])([H])[H])C2(N([H])C([H])([H])C3([H])[H])C4([H])[H])OC([H])([H])O5
Central Molecule
46 atoms
SMILES: [H]C1=C([N+](=O)[O-])C2(C(C#N)=C(N([H])[H])N1[H])c1nc3c([H])c(C([H])([H])[H])c(C([H])([H])[H])c([H])c3nc1-c1c([H])c([H])c([H])c([H])c12
Central Molecule
46 atoms
SMILES: [H]OC(=O)[C@@]1([H])N2C3=C(C(=O)c4c([H])c([H])c([H])c([H])c4C3=O)c3c(O[H])c([H])c(C([H])([H])[H])c([H])c3[C@]2([H])N([H])C(=O)C1([H])[H]
Central Molecule
46 atoms
SMILES: [H]OC(=O)c1c([H])c(C(=S)C([H])([H])N([H])[H])c([H])c([H])c1C1([H])c2c([H])c([H])c(O[H])c([H])c2OC2=C([H])C(=O)C([H])=C([H])C21[H]
Central Molecule
46 atoms
SMILES: [H]O[C@@]12OC([H])([H])[C@@]3(c4c([H])c(OC([H])([H])[H])c5c(c4C([H])([H])[C@@]4([H])OC(=O)[C@]1(C([H])([H])[H])[C@@]34[H])OC([H])=C5[H])C([H])([H])C2([H])[H]
Central Molecule
46 atoms
SMILES: [H]C1=C(C([H])([H])[H])C2=C3C(=C([H])C1=O)C([H])([H])C([H])([H])[C@@]14C(=O)O[C@]([H])(C([H])([H])C1([H])C([H])([H])[H])[C@@]([H])(C2([H])[H])[C@@]34OC([H])([H])[H]
Central Molecule
46 atoms
SMILES: [H]C([H])=C([H])C1=C(C([H])([H])[H])C(=O)C([H])=C2C3(OC([H])([H])[H])C([H])=C([H])C(=O)C(C([H])([H])[H])=C3C([H])([H])C([H])([H])C12OC([H])([H])[H]
Central Molecule
47 atoms
SMILES: [H]C(=O)OC([H])([H])C12C([H])([H])OC3([H])c4c([H])c([H])c([H])c([H])c4OC(C([H])([H])[H])(C([H])([H])C1([H])C([H])([H])[H])C3([H])C2([H])C([H])([H])[H]
Central Molecule
47 atoms
SMILES: [H]C([H])([H])C1(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@]23C(=O)O[C@]([H])(C4=C2C(=O)C2=C(C4=O)[C@@]([H])(C([H])([H])[H])C([H])([H])O2)C([H])([H])[C@@]13[H]
Central Molecule
47 atoms
SMILES: [H]OC(=O)[C@@]([H])(N([H])C(=O)C([H])([H])[H])C([H])([H])S[C@@]1([H])C2([H])C(=O)O[C@]3([H])C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[C@]1([H])C([H])([H])[H])[C@]23O[H]
Central Molecule
47 atoms
SMILES: [H]c1nc([C@@]2([H])C(=O)N(C([H])([H])[H])[C@@]3([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@]32[H])c([H])c([H])c1C#Cc1c([H])c([H])c([H])c(F)c1[H]
Central Molecule
48 atoms
SMILES: [H]/C1=C(/[H])C([H])([H])C([H])([H])C(=O)N([H])c2c([H])c([H])c([H])c(c2[H])N([H])c2nc([H])c([H])c(n2)-c2c([H])c([H])c([H])c(c2[H])OC1([H])[H]
Central Molecule
48 atoms
SMILES: [H]C1=C2c3c([H])c([H])c([H])c4nc(C([H])([H])[H])c(nc34)N([H])C([H])([H])/C(C([H])([H])[H])=C(/[H])C([H])([H])[C@]3([H])C(=C1C(=O)N([H])C3([H])[H])N2[H]
Central Molecule
48 atoms
SMILES: [H]OC([H])(C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])[C@]1(C([H])([H])[H])OC([H])([H])[C@]2(O[H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(OC([H])([H])[H])[C@]21[H]
Central Molecule
49 atoms
SMILES: [H]C([H])=C1C(=O)[C@@]23C(=O)OC([H])([H])[C@]4(C5([H])OC6([H])OC([H])([H])[C@](C([H])([H])[H])(C([H])([H])C5([H])[H])[C@@]64[H])[C@]2([H])C([H])([H])C([H])([H])[C@@]1([H])C3([H])[H]
Central Molecule
49 atoms
SMILES: [H]C(=O)C1(C(=O)OC([H])([H])[H])C2([H])C3=NC(=C([H])C4=C([H])C([H])=C(C([H])=C5N=C(C([H])=C5[H])C([H])=C5C([H])=C([H])C(=C3[H])N5[H])N4[H])C21[H]
Central Molecule
49 atoms
SMILES: [H]OC([H])([H])[C@]1([H])Oc2nc(c(N([H])[H])c([H])c2C(F)(F)F)C2=NN=C(O2)[C@@](O[H])(C(F)(F)F)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H]
Central Molecule
49 atoms
SMILES: [H]OC12C(=O)N(c3c([H])c([H])c(Br)c([H])c31)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])OC1=C(C([H])([H])[H])C(=O)SC12C([H])([H])[H]
Central Molecule
49 atoms
SMILES: [H]C([H])=C1C([H])([H])C(=O)/C([H])=C(\C([H])([H])[H])C([H])([H])[C@@]2([H])OC(=O)C3=C2C(C([H])([H])[H])(C([H])([H])[H])[C@@]([H])(C([H])([H])C3([H])[H])C([H])([H])C1([H])[H]
Central Molecule
49 atoms
SMILES: [H]O[C@]1([H])C([H])([H])O[C@]2([H])N3C(=NC4=C3C(=O)C(N(C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[H])=C([H])C4=O)C([H])([H])O[C@@]21[H]
Central Molecule
49 atoms
SMILES: [H]c1c([H])c([H])c2c(c1[H])OC1([H])C([H])([H])C3(OC([H])([H])C([H])([H])O3)C([H])([H])C([H])([H])[C@]1([H])C21N=C(N([H])[H])N(C([H])([H])[H])C(=O)C1([H])[H]
Central Molecule
50 atoms
SMILES: [H]/C1=C(/[H])[C@@]2([H])C([H])([H])[C@]2(C(=O)N([H])[H])N([H])C(=O)N2[C@@]([H])(C([H])([H])[H])C([H])([H])[C@]2([H])C(=O)N(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H]
Central Molecule
50 atoms
SMILES: [H]C1=NC(=O)N2c3nc(c(Cl)c([H])c31)-c1c(F)c(F)c([H])c([H])c1OC([2H])([2H])C([2H])([2H])Oc1c([H])c([H])nc(C([H])(C([H])([H])[H])C([H])([H])[H])c12
Central Molecule
50 atoms
SMILES: [H]OC(=O)[C@@]1(C([H])([H])[H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]2([H])[C@]1(O[H])[C@@]([H])(C(=O)O[H])[C@]([H])(C([H])([H])[H])C([H])([H])[C@]2([H])OC(=O)C([H])([H])[H]
Central Molecule
50 atoms
SMILES: [H]c1c2nc(N([H])[H])nc1-c1c([H])c(c(C([H])([H])[H])c([H])c1C([H])([H])[H])C(=O)N([H])C([H])([H])C([H])([H])C([H])([H])C(=O)N([H])C([H])([H])C([H])([H])S2
Central Molecule
51 atoms
SMILES: [H]C(=O)Oc1c([H])c([H])c(C2=C(C3([H])C([H])([H])C3([H])[H])C3([H])C(=O)c4c([H])c([H])c([H])c([H])c4C(=O)C23OC([H])([H])[H])c2c([H])c([H])c([H])nc12
Central Molecule
51 atoms
SMILES: [H]C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@@]1(C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])[C@]1([H])C([H])([H])C([H])([H])[C@]1([H])O[C@]21C([H])([H])[H]
Central Molecule
51 atoms
SMILES: [H]C1=C([H])C(C#N)=C([H])N2C1=NC1=C2c2nc(c(N([H])[H])nc2[H])O[C@]([H])(C([H])([H])[H])c2c([H])c(F)c([H])c([H])c2C(=O)N(C([H])([H])[H])C1([H])[H]
Central Molecule
51 atoms
SMILES: [H]OC(=O)C1=C(O[H])C2=C(c3c([H])c([H])c4c(c3C([H])([H])C([H])([H])C2([H])[H])C([H])=C(C([H])([H])N([H])C([H])([H])C([H])([H])[H])N4C([H])([H])[H])N([H])C1=O
Central Molecule
52 atoms
SMILES: [H]C1=C(C(=O)[C@@]2([H])O[C@]3([H])OC(C([H])([H])[H])(C([H])([H])[H])O[C@]3([H])[C@@]2([H])OC(=O)C([H])([H])[H])N2C(=N1)SC(C(=O)c1c([H])c([H])c(Br)c([H])c1[H])=C2[H]
Central Molecule
52 atoms
SMILES: [H]C1=C2OC([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])c3c([H])c(Cl)c([H])c([H])c3Oc3c([H])c([H])c(N([H])[H])c([H])c3C2=C([H])N(C([H])([H])[H])C1=O
Central Molecule
52 atoms
SMILES: [H]Oc1c([H])c([H])c(C2=C3C(=C(c4c([H])c([H])c(OS(=O)(=O)O[H])c(O[H])c4[H])C(=O)N3[H])c3c([H])c(O[H])c(O[H])c([H])c3C2=O)c([H])c1O[H]
Central Molecule
53 atoms
SMILES: [H]C(=O)N([H])[C@@]1([H])C(=O)N2[C@]([H])(OC1([H])[H])C([H])([H])C([H])([H])[C@@]2([H])B1O[C@@]2(C([H])([H])[H])[C@@]3([H])C([H])([H])[C@]([H])(C3(C([H])([H])[H])C([H])([H])[H])C([H])([H])[C@@]2([H])O1
Central Molecule
53 atoms
SMILES: [H]C(=O)N([H])[C@]1([H])[C@@]2(C([H])(C([H])([H])[H])C([H])([H])[H])O[C@@]2([H])[C@]2([H])O[C@@]23[C@@]2(C([H])([H])[H])C([H])([H])C([H])([H])C4=C(C([H])([H])OC4=O)[C@]2([H])C([H])([H])[C@]2([H])O[C@]132
Central Molecule
53 atoms
SMILES: [H]C1=C(C2([H])ON([H])C3=C2C([H])(c2c([H])c([H])c([H])c([H])c2[H])N([H])C2([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C32[H])c2c([H])c([H])c([H])c([H])c2N1[H]
Central Molecule
53 atoms
SMILES: [H]C1=C2C([H])=C(S1)C([H])([H])N([H])C(=O)c1c([H])c([H])c([H])c(c1[H])S(=O)(=O)N([H])c1c(OC([H])([H])[H])nc([H])c(c1[H])C1=C([H])c3nc([H])nc2c3S1
Central Molecule
53 atoms
SMILES: [H]OC(c1c([H])c([H])c([H])c([H])c1[H])(c1c([H])c([H])c([H])c([H])c1[H])C([H])([H])C1([H])C([H])([H])C12c1c(nc([H])c([H])c1[H])-c1c([H])c([H])c([H])c([H])c12
Central Molecule
53 atoms
SMILES: [H]c1c(OC([H])([H])[H])c2c(c3c1OC(C([H])([H])[H])(C([H])([H])[H])C1([H])OC(=O)O[C@]31[H])N(C([H])([H])[H])c1c(c([H])c3c([H])c([H])c([H])c([H])c3c1[H])C2=O
Central Molecule
53 atoms
SMILES: [H]c1c([H])c(C2([H])OC3([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C3([H])C([H])([H])C2([H])[H])c([H])c2c1N=C(C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])N([H])C2=O
Central Molecule
53 atoms
SMILES: [H]C(=O)C([H])([H])N1C(=O)[C@@]2(C([H])([H])c3c([H])c([H])c([H])c([H])c3[H])N=C(c3c([H])c([H])c([H])c([H])c3[H])O[C@@]2([H])c2c([H])c([H])c([H])c([H])c2C1([H])[H]
Central Molecule
54 atoms
SMILES: [H]/C(=C(/[H])C([H])(OC([H])([H])[H])C([H])([H])[C@@]1([H])O[C@@]2([H])[C@]([H])(OC([H])([H])O[C@]2([H])N([H])[H])[C@@]([H])(OC([H])([H])[H])C1(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])[H]
Central Molecule
54 atoms
SMILES: [H]C#CC([H])([H])N1C(=O)N(C([H])([H])C#C[H])C(=O)C2(O[C@]3([H])C(=C([H])C2([H])[H])[C@]2(C([H])([H])[H])C(=C([H])C4=C(C([H])=NN4[H])C2([H])[H])C([H])([H])C3([H])[H])C1=O
Central Molecule
54 atoms
SMILES: [H]C(=O)N([H])c1c([H])c([H])c2c(c1[H])-c1c(c3c(c4c1C([H])([H])N([H])C4=O)C1=C([H])N(C([H])([H])[H])N=C1C([H])([H])C3([H])[H])N2C([H])([H])C([H])([H])C([H])([H])[H]
Central Molecule
54 atoms
SMILES: [H]C1=NN2C([H])=C3OC([H])([H])C([H])([H])C([H])([H])N4C([H])([H])c5c([H])c([H])c(F)c([H])c5OC([H])([H])C(C([H])([H])[H])(C([H])([H])[H])N([H])C(=O)C1=C2N([H])C34[H]
Central Molecule
54 atoms
SMILES: [H]OC([H])([H])C1=C([H])[C@]23C([H])([H])[C@@]1([H])C([H])([H])C([H])([H])[C@@]2([H])C(=C([H])[H])[C@]1([H])C([H])([H])[C@]([H])(O[H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]1(O[H])[C@]([H])(O[H])C3([H])[H]
Central Molecule
54 atoms
SMILES: [H]OC12c3c([H])c([H])c([H])c([H])c3C(=O)C13N1C([H])([H])C([H])([H])C([H])([H])C1([H])[C@]([H])(c1c([H])c([H])c(Br)c([H])c1[H])C31C(=O)C([H])([H])C([H])([H])N2C1([H])[H]
Central Molecule
55 atoms
SMILES: [H]/C(=C1/C([H])([H])N2[C@@]3([H])C([H])([H])[C@@]45c6c([H])c([H])c([H])c([H])c6N([H])[C@]4([H])[C@]2([H])C([H])([H])[C@]1([H])C3(C(=O)OC([H])([H])[H])[C@@]5([H])OC(=O)C([H])([H])[H])C([H])([H])[H]
Central Molecule
55 atoms
SMILES: [H]C([H])=C([H])C([H])([H])Oc1c([H])c([H])c(/C([H])=N/[C@]23C4=C(N([H])C(=O)C([H])=C4[H])C([H])([H])[C@]([H])(C([H])=C(C([H])([H])[H])C2([H])[H])/C3=C(/[H])C([H])([H])[H])c([H])c1[H]
Central Molecule
55 atoms
SMILES: [H]C1=C(C([H])([H])C([H])([H])C([H])([H])N([H])C([H])(N([H])[H])N([H])[H])N=C2N1C([H])(C([H])([H])c1c([H])c([H])c([H])c([H])c1[H])C(=O)N1C([H])([H])C([H])([H])C([H])([H])C21[H]
Central Molecule
55 atoms
SMILES: [H]Oc1c([H])c(OC([H])([H])[H])c2c(c1Br)O[C@]([H])(c1c([H])c([H])c([H])c([H])c1[H])[C@]1([H])[C@@]2([H])Oc2c(Br)c(O[H])c(Br)c(OC([H])([H])[H])c2[C@@]1([H])C([H])([H])[H]
Central Molecule
55 atoms
SMILES: [H]OC(=O)C([H])(O[H])C([H])([H])S[C@@]1([H])C([H])([H])C(=O)c2c(O[H])c([H])c([H])c3c2[C@@]1(O[H])[C@]1([H])c2c-3c([H])c([H])c(O[H])c2[C@@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])Cl
Central Molecule
56 atoms
SMILES: [H]/C(=C1/C([H])([H])N(C([H])([H])[H])[C@@]2([H])C([H])([H])[C@@]3(C(=O)N(OC([H])([H])[H])c4c([H])c(OC([H])([H])[H])c([H])c([H])c43)[C@]3([H])OC([H])([H])[C@@]2([H])[C@@]1([H])C3([H])[H])C([H])([H])[H]
Central Molecule
56 atoms
SMILES: [H]c1c(Cl)c(C2(OC([H])([H])C([H])([H])[H])Oc3c([H])c([H])c(C([H])([H])[H])c([H])c3C3=NN([H])SC32OC([H])([H])C([H])([H])[H])c([H])c(OC([H])([H])[H])c1OC([H])([H])[H]
Central Molecule
57 atoms
SMILES: [H]/C(=C1/C([H])([H])N(C([H])([H])[H])C([H])([H])C([H])([H])[C@]23C(=O)C([H])([H])[C@]1([H])[C@@]1([H])C([H])([H])O[C@]([H])(OC([H])([H])[H])C(=O)N(c4c([H])c([H])c([H])c([H])c42)[C@@]13[H])C([H])([H])[H]
Central Molecule
57 atoms
SMILES: [H]C(=O)C1=C(C([H])([H])[H])C2=NC3=C(N2C([H])=C1[H])C([H])([H])C([H])([H])[C@]1([H])N([H])[C@@]2(C(=O)N([H])c4c([H])c(Cl)c([H])c([H])c42)[C@@]([H])(c2c([H])c([H])nc(Cl)c2F)[C@]31[H]
Central Molecule
57 atoms
SMILES: [H]OC([H])([H])[C@@]1([H])O[C@@]2([H])N3c4c(Cl)c([H])c([H])c([H])c4-c4c5c(c6c(c43)N(c3c(Cl)c([H])c([H])c([H])c3-6)[C@@]2([H])[C@@]([H])(O[H])[C@]1([H])OC([H])([H])[H])C(=O)N([H])C5=O
Central Molecule
57 atoms
SMILES: [H]C([H])([H])C(=O)O[C@@]1([H])C(=O)OC2([H])O[C@@]34C(=O)OC5([H])C([H])([H])[C@@]([H])(C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C21[C@@]53C([H])([H])[C@]1([H])OC(=O)[C@]([H])(C([H])([H])[H])[C@]41[H]
Central Molecule
57 atoms
SMILES: [H]OC1=C(C([H])(c2c([H])c([H])c([H])c(N([H])[H])c2[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C(=O)C2([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C2([H])O1
Central Molecule
58 atoms
SMILES: [H]C#Cc1c([H])c([H])c2c(c1O[H])C(=O)C1=C(O[H])[C@]3(O[H])C(O[H])=C(C(=O)N([H])[H])C(=O)[C@@]([H])(N(C([H])([H])[H])C([H])([H])[H])C3([H])[C@@]([H])(O[H])C1([H])[C@@]2([H])C([H])([H])[H]
Central Molecule
58 atoms
SMILES: [H]C(=O)C1=C2C([H])=C(C([H])([H])[H])OC([H])=C2[C@]2([H])[C@@]([H])(C(=O)C([H])([H])C([H])(OC([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C(=O)O[C@@]2(C([H])([H])[H])C1=O
Central Molecule
58 atoms
SMILES: [H]C1=C2N=NN1C([H])([H])C([H])([H])C([H])([H])Oc1c([H])c([H])c([H])c(c1[H])[C@@]1([H])N(C(=O)C([H])([H])[H])C([H])([H])C([H])([H])[C@]13C(=O)N(c1c([H])c([H])c([H])c([H])c13)C2([H])[H]
Central Molecule
58 atoms
SMILES: [H]C1=NC([H])=C2N1C([H])([H])c1c([H])c([H])c(C#N)c(c1[H])Oc1c([H])c([H])c3c(c1[H])C([H])(N1C(=O)C([H])(N(C([H])([H])[H])C2([H])[H])C([H])([H])C1([H])[H])C([H])([H])C3([H])[H]
Central Molecule
58 atoms
SMILES: [H]O[C@@]12C([H])([H])C(=O)C(C([H])([H])[H])(C([H])([H])[H])[C@@]1(O[H])C(=O)[C@@]([H])(O[H])[C@@]1(C([H])([H])[H])OC3=C(C(=O)OC(C([H])([H])[H])=C3C([H])([H])[H])C([H])([H])[C@]1([H])[C@@]2([H])C([H])([H])[H]
Central Molecule
59 atoms
SMILES: [H]C1=C([H])C(C2(C3=C([H])OC([H])=C3[H])C3([H])C4=[N+](C([H])=C([H])C4([H])c4c([H])c([H])c([H])c5c([H])c([H])c([H])c([H])c45)C([H])(c4c([H])c([H])c([H])c([H])c43)C2([H])[H])=C([H])O1
Central Molecule
59 atoms
SMILES: [H]O/N=C1/C([H])([H])[C@](O[H])(C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]2(C([H])([H])[H])C(=O)[C@]34O[C@@]2(O[H])C([H])([H])[C@@]1(C([H])([H])[H])[C@@]3(O[H])C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])[C@@]4([H])O[H]
Central Molecule
60 atoms
SMILES: [H]C(=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@@]1([H])C([H])([H])[C@]2([H])OC(=O)C([H])([H])[C@]3([H])[C@]2([H])[C@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@]3([H])OC(=O)C([H])([H])[H]
Central Molecule
61 atoms
SMILES: [H]c1c([H])c([H])c([Se]C([H])([H])[C@@]2([H])N3O[C@]4(C(=O)c5c([H])c([H])c([H])c([H])c5C([H])([H])C4([H])[H])[C@@]([H])(c4c([H])c([H])c(Br)c([H])c4[H])[C@]3([H])[C@]3([H])N([H])C(=O)[C@@]32[H])c([H])c1[H]
Central Molecule
62 atoms
SMILES: [H]C#C[C@]1(O[H])C([H])([H])C([H])([H])[C@]2([H])[C@]1(C([H])([H])[H])C([H])([H])[C@]([H])(c1c([H])c([H])c(N(C([H])([H])[H])C([H])([H])[H])c([H])c1[H])C1=C3C(=C([H])C(=O)C([H])([H])C3([H])[H])C([H])([H])O[C@]12[H]
Central Molecule
62 atoms
SMILES: [H]C(=O)N([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[C@]1([H])C([H])([H])[C@]([H])(C([H])([H])[H])[C@@]2([H])C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])[C@@]3(N([H])C([H])=O)C([H])([H])C([H])([H])C(=C([H])[H])[C@]1([H])[C@]23[H]
Central Molecule
62 atoms
SMILES: [H]C1=NC2([H])C(=O)N(C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])c3c([H])c(C(F)(F)F)nc([H])c3C3=C([H])N=C(N([H])C([H])([H])c4c(F)c([H])c([H])c5c4C([H])([H])C([H])([H])O5)N1C32[H]
Central Molecule
62 atoms
SMILES: [H]OC(=O)c1c([H])c([H])c(C23c4c([H])c5c(c([H])c4OC2([H])C([H])([H])C([H])([H])C([H])([H])C3([H])[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])C5(C([H])([H])[H])C([H])([H])[H])c([H])c1F
Central Molecule
62 atoms
SMILES: [H]O[C@@]1([H])C(C([H])([H])[H])(C([H])([H])[H])C2=C3c4c(c([H])c([H])c([H])c4C(C([H])([H])[H])(C([H])([H])[H])[C@@]4([H])C([H])([H])C([H])([H])[C@@](C([H])=C([H])[H])(C([H])([H])[H])[C@@]([N+]#[C-])(C1([H])[H])[C@]34O[H])N2[H]
Central Molecule
62 atoms
SMILES: [H]O[C@@]1([H])C([H])([H])[C@@]2(C([H])([H])[H])C([H])([H])N(C([H])([H])[H])C3([H])[C@@]4([H])[C@]5([H])C(=C([H])[H])C([H])([H])[C@]46C([H])([H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]2(O[H])[C@@]3(C1([H])[H])[C@]6([H])C([H])([H])[C@]5([H])O[H]
Central Molecule
63 atoms
SMILES: [H]O[C@]12C([H])([H])[C@@]3(SC([H])([H])[H])C(=O)N(C([H])([H])[H])[C@@]4(Oc5c(OC([H])([H])[H])c(OC([H])([H])[H])c([H])c([H])c5[C@@]4([H])SC([H])([H])[H])C(=O)N3O[C@@]1([H])[C@]([H])(O[H])C([H])=C([H])[C@@]2([H])Cl
Central Molecule
64 atoms
SMILES: [H]C([H])([H])OC(=O)C1([H])C([H])([H])[C@@]([H])(C(=O)OC([H])([H])[H])C2([H])C3=C(C(=O)C2(C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])[H])[C@]([H])(C([H])([H])[H])N2C(=O)N(C([H])([H])[H])C(=O)N2[C@]3([H])C1([H])[H]
Central Molecule
64 atoms
SMILES: [H]C([H])([H])OC(=O)[C@]1([H])C([H])([H])[C@@]23C(=O)[C@]4([H])C([H])([H])[C@@]5([H])N(C([H])([H])[C@@]([H])(C([H])([H])C([H])([H])C6=C2[C@]1([H])C([H])([H])C6([H])[H])[C@@]35C([H])([H])OC(=O)C([H])([H])[H])C([H])([H])[C@@]4([H])C([H])([H])[H]
Central Molecule
64 atoms
SMILES: [H]C([H])=C1C2=C([H])C(=O)OC(C([H])([H])[H])(C([H])([H])[H])C2=C([H])C([H])([H])[C@]2(C([H])([H])[H])[C@@]3(C(=O)OC([H])([H])[H])C(=O)[C@]([H])(C([H])([H])[H])O[C@]4([H])OC(=O)[C@](C([H])([H])[H])(C([H])([H])[C@@]12[H])[C@@]43[H]
Central Molecule
65 atoms
SMILES: [H]/C(=C(/[H])C([H])([H])C1([H])C([H])([H])[C@@]2([H])[C@]3([H])C([H])([H])Oc4c(F)c([H])c([H])c(F)c4[C@]3(S(=O)(=O)c3c([H])c([H])c(C(F)(F)F)c([H])c3[H])C([H])([H])C([H])([H])[C@@]2([H])N([H])S1(=O)=O)C([H])([H])[H]
Central Molecule
65 atoms
SMILES: [H]C1=C(C([H])([H])[H])[C@@]2(C([H])([H])[H])C([H])(C([H])([H])C1([H])[H])[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@]3(O[C@@]1(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@]2([H])OC(=O)C([H])([H])[H])C([H])([H])OC(=O)C3([H])[H]
Central Molecule
65 atoms
SMILES: [H]C1=C2C(C(F)(F)F)=NN1C([H])([H])C([H])([H])C([H])([H])C(=O)N(C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=NN(C([H])([H])[H])C(OC([H])([H])[H])=C1c1c([H])nc3c(c1[H])C2=C(C([H])([H])[H])N3[H]
Central Molecule
65 atoms
SMILES: [H]OC1=C(C(=O)C([H])([H])C([H])([H])/C([H])=C(\[H])C([H])([H])O[H])C([H])([H])[C@@](O[H])(C([H])([H])[H])[C@]2(O[H])O[C@]3(C([H])([H])[H])C(O[H])=C(C([H])([H])[H])C(=O)/C(=C(\O[H])C([H])([H])[H])[C@]3([H])[C@]12C([H])([H])[H]
Central Molecule
66 atoms
SMILES: [H]C(=O)N1C([H])([H])C2=C3C([H])(C([H])([H])C([H])([H])[C@@]4([H])C([H])([H])OC([H])([H])[C@]1(C([H])([H])[H])[C@@]34[H])C([H])(C([H])([H])OC(=O)C([H])([H])[H])C([H])(C([H])([H])OC(=O)C([H])([H])[H])[C@@]2([H])C([H])([H])C([H])([H])[H]
Central Molecule
66 atoms
SMILES: [H]OC(=O)[C@@]1([H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@@]2(O[H])c3c(OC([H])([H])[H])c([H])c(OC([H])([H])[H])c([H])c3O[C@@]2(c2c([H])c([H])c(OC([H])([H])[H])c([H])c2[H])[C@]1([H])c1c([H])c([H])c([H])c([H])c1[H]
Central Molecule
66 atoms
SMILES: [H]OC12OC(=O)/C3=C(\[H])C([H])([H])[C@]4([H])[C@](C([H])([H])[H])(C([H])([H])C([H])([H])[C@]45O[C@@]([H])(C([H])=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])[C@]5([H])C([H])([H])[H])C([H])([H])[C@]([H])([C@@](O[H])(C([H])([H])[H])C1([H])[H])[C@@]32[H]
Central Molecule
66 atoms
SMILES: [H]c1c([H])c([H])c([C@@]2([H])[C@@]3([N+](=O)[O-])[C@@]([H])(O[C@@]24C(=O)N([H])c2c([H])c([H])c([H])c([H])c24)c2c([H])c([H])c([H])c(OC([H])([H])[H])c2O[C@]3([H])C([H])([H])C(=O)OC([H])([H])[H])c(OC([H])([H])[H])c1[H]
Central Molecule
67 atoms
SMILES: [H]/C1=C(\C([H])([H])[H])C(=O)[C@@]([H])(C([H])([H])[H])C([H])([H])/C([H])=C(\[H])[C@@]2([H])[C@]3([H])O[C@]3(C([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@]3([H])[C@@]2(OC(=O)C1([H])[H])C(=O)N([H])[C@@]3([H])C([H])([H])c1c([H])c([H])c([H])c([H])c1[H]
Central Molecule
67 atoms
SMILES: [H]C#CC([H])([H])Oc1c([H])c([H])c2c(c1O[H])C(=O)c1c(c(O[H])c([H])c3c1N([H])[C@@]1([H])C#C/C([H])=C(/[H])C#C[C@@]([H])(O[H])[C@@]34O[C@]41[C@@](O[H])(C([H])([H])[H])[C@@]([H])(O[H])C(=O)OC([H])([H])[H])C2=O
Central Molecule
68 atoms
SMILES: [H]C#CC([H])([H])N1C(=O)C2([H])C([H])([H])C([H])=C([C@]3([H])C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]5(C([H])([H])[C@]([H])(O[H])C(=O)[C@@]45O[H])[C@@]3([H])C([H])([H])[H])C([H])([H])C2([H])C1=O
Central Molecule
68 atoms
SMILES: [H]OC1=C(C([H])([H])[H])C(=O)C(=[N+]=[N-])C2=C1C(=O)[C@@]1(Cl)C([H])([H])[C@@]([H])(Cl)C(C([H])([H])[H])(C([H])([H])[H])O[C@@]1(C([H])([H])[C@@]1([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]([H])(Cl)C([H])([H])C([H])([H])[C@@]1(O[H])C([H])([H])[H])C2=O
Central Molecule
69 atoms
SMILES: [H]c1c(Cl)c(Cl)c([H])c2c1N=C(N([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C1(N2[H])C([H])([H])[C@]2([H])C([H])([H])C([H])([H])N3C(=O)C([H])([H])C([H])([H])[C@]([H])(C1([H])[H])[C@@]32[H]
Central Molecule
72 atoms
SMILES: [H]C#CC([H])([H])OC1([H])c2c(O[H])c3c(c([H])c2C([H])([H])C(O[H])(C([H])([H])[H])C1([H])[H])C(=O)c1c2c(c([H])c(O[H])c1C3=O)C1(C([H])([H])[H])OC([H])(O2)C([H])(O[H])C([H])(N(C([H])([H])[H])C([H])([H])[H])C1([H])O[H]
Central Molecule
73 atoms
SMILES: [H]C([H])=C1C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])[C@@]2([H])O[C@@]([H])(C([H])=C([H])C2([H])[H])C([H])([H])/C([H])=C(/[H])C(=O)O[C@]([H])([C@@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[H])C([H])([H])[C@]2([H])O[C@@]2([H])[C@@]([H])(OC(=O)C([H])([H])[H])C1([H])[H]
Central Molecule
74 atoms
SMILES: [H]C1=C(/C([H])([H])[H])C([H])([H])c2c([H])c(OC([H])([H])[H])c(Cl)c(c2[H])N(C([H])([H])[H])C(=O)C([H])([H])C([H])([H])[C@]2(C([H])([H])[H])O[C@@]2([H])[C@]([H])(C([H])([H])[H])[C@@]2([H])OC(=O)N([H])[C@@]([H])(C2([H])[H])[C@]([H])(OC([H])([H])[H])\C([H])=C\1[H]
Central Molecule
74 atoms
SMILES: [H]O[C@@]1([H])C2=C(C([H])([H])[C@@]3([H])C([H])=C(C([H])([H])[H])C(=O)O[C@@]3([H])[C@@]2([H])C([H])([H])[H])[C@]2([H])C([H])([H])[C@]3(O[H])C([H])=C4C([H])=C([H])C(=O)OC(C([H])([H])[H])(C([H])([H])[H])[C@]4([H])C([H])([H])C([H])([H])[C@@]3([H])[C@]2(C([H])([H])[H])C1([H])[H]
Central Molecule
75 atoms
SMILES: [H]C(=O)N([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@@]1([H])C2=NC(=C([H])O2)C2=NC(=C([H])O2)C2=NC(=C([H])O2)C(=O)N([H])[C@@]([H])(C([H])(C([H])([H])[H])C([H])([H])[H])C2=NC(=C([H])O2)C2=NC(=C([H])O2)C2=NC(=C([H])O2)C(=O)N1[H]
Central Molecule
75 atoms
SMILES: [H]C([H])([H])O[C@@]1([H])C([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])C([H])([H])N(C([H])([H])C([H])([H])[H])C3([H])C14[C@]2([H])C([H])([H])C3([H])[C@@]1(OC(=O)C([H])([H])[H])C([H])([H])[C@]([H])(OC([H])([H])[H])C2([H])C([H])([H])[C@]4([H])[C@]1([H])[C@@]2([H])OC(=O)C([H])([H])[H]
Central Molecule
75 atoms
SMILES: [H]OC1([H])C([H])([H])C([H])(C([H])(C([H])([H])[H])C([H])(OC([H])([H])[H])/C(=C(\[H])C([H])([H])[H])C([H])([H])[H])OC(=O)C2([H])OC2([H])C([H])([H])C2([H])C([H])([H])C(=O)OC([H])(C2([H])[H])C([H])(C([H])([H])[H])C([H])=C([H])C2([H])OC21C([H])([H])[H]
Central Molecule
75 atoms
SMILES: [H]c1c([H])c([H])c2c(c1[H])-c1c([H])c([H])c([H])c([H])c1C21C([H])([H])C([H])([H])C(=O)OC([H])([H])C2([H])C([H])(c3c([H])c([H])c(c([H])c3[H])N([H])C(=O)C([H])([H])C1([H])[H])C([H])([H])C1([H])N(C([H])([H])[H])C2([H])C([H])([H])C1([H])[H]
Central Molecule
76 atoms
SMILES: [H]/C1=C(/C([H])([H])[H])C(=O)O[C@]([H])(C([H])([H])C([H])([H])[H])[C@@]2(C([H])([H])[H])OC(=O)N(C([H])(C([H])([H])[H])C([H])([H])[H])[C@]2([H])[C@@]([H])(C([H])([H])[H])C(=O)[C@]([H])(C([H])([H])[H])C([H])([H])[C@@](OC([H])([H])[H])(C([H])([H])[H])C([H])([H])[C@@]1([H])C([H])([H])[H]
Central Molecule
76 atoms
SMILES: [H]C(=O)C([H])([H])C([H])([H])C1([H])C2=C3C4=NC(=C([H])C5=C(C([H])([H])C([H])([H])[H])C(C([H])([H])[H])=C(C([H])=C6N=C(C([H])=C(N2[H])C1([H])C([H])([H])[H])C(C([H])([H])[H])=C6C([H])=C([H])[H])N5[H])C([H])=C4C(=O)C3([H])C(=O)OC([H])([H])[H]
Central Molecule
76 atoms
SMILES: [H]C([H])=C([H])[C@@]1(C([H])([H])[H])C([H])=C(C([H])([H])[H])[C@@]2([H])[C@]3(C([H])([H])[H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])[C@]([H])(C([H])([H])[H])[C@@]3([H])[C@@]3([H])Oc4c([H])c([H])c(c([H])c4[H])C([H])([H])[C@]4([H])C(=O)N([H])C(=O)[C@]4([H])C(=O)[C@]1([H])[C@@]32[H]
Central Molecule
76 atoms
SMILES: [H]C1=C(C([H])([H])C2([H])N([H])C3(c4c([H])c([H])c([H])c([H])c4C4([H])N=c5c([H])c([H])c([H])c([H])c5=NC43[H])C3(C(=O)C([H])([H])C([H])([H])N([H])C3([H])[H])C2([H])c2c([H])c([H])c(Br)c([H])c2[H])c2c([H])c([H])c([H])c([H])c2N1[H]
Central Molecule
77 atoms
SMILES: [H]C1([H])N2[C@]3(O[C@]1([H])C([H])([H])[C@]([H])(C([H])([H])[H])C3([H])[H])C([H])([H])C([H])([H])[C@@]1(C([H])([H])[H])[C@]3(C([H])([H])OC(=O)C3([H])[H])[C@@]3([H])C(=O)[C@]([H])(C([H])([H])[H])[C@@]4([H])C(=O)C([H])([H])[C@@]5(C([H])([H])[H])OC([H])([H])[C@]3(C(=O)[C@]21[H])[C@]4([H])C5([H])[H]
Central Molecule
77 atoms
SMILES: [H]C(=O)O[C@]12C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])C(=C([H])C([H])([H])[C@@]3([H])[C@]([H])(C([H])([H])[H])[C@@]3([H])OC(=O)C(C([H])([H])[H])=C([H])C3([H])[H])[C@]1([H])C([H])([H])C([H])([H])[C@@]1([H])C(C([H])([H])[H])(C([H])([H])[H])O[C@]3([H])C([H])([H])C(=O)O[C@]13C2([H])[H]
Central Molecule
77 atoms
SMILES: [H]OC(=O)C([H])([H])[C@@](O[H])(C([H])([H])[H])C([H])([H])c1c([H])c([H])c2c(c1O[H])C(=O)c1c([H])c([H])c([C@]3([H])O[C@]([H])(C([H])([H])[H])[C@@]4([H])O[C@]5([H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])[C@]5([H])O[C@]4([H])C3([H])[H])c(O[H])c1C2=O
Central Molecule
78 atoms
SMILES: [H]C([H])([H])C1(C([H])([H])[H])C(=O)C([H])([H])C([H])([H])[C@]23C([H])([H])[C@]24C([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])[C@@](C([H])([H])[H])(C([H])([H])[C@@]5([H])O[C@]6(OC(=O)[C@]([H])(C([H])([H])[H])C6([H])[H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@]25[H])[C@]4([H])C([H])([H])C([H])([H])[C@@]13[H]
Central Molecule
78 atoms
SMILES: [H]OC([H])(C([H])([H])C([H])(C([H])([H])[H])[C@@]1([H])OC2(OC([H])([H])C([H])([H])C([H])([H])C2([H])[H])C([H])([H])C([H])([H])C1([H])C([H])([H])[H])[C@@]1([H])O[C@]2([H])C([H])([H])C([H])([H])[C@]3(O[C@@]([H])(C([H])([H])[H])C([H])([H])C3([H])[H])O[C@@]2([H])C([H])(O[H])C1=C([H])[H]
Central Molecule
78 atoms
SMILES: [H]OC1=C([H])C2=C(C(C([H])([H])[H])=C([H])C1=O)C([H])([H])[C@@]1([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])/C([H])=C(\[H])C([H])([H])[C@@]3(C([H])([H])[H])Oc4c([H])c(O[H])c([H])c(C([H])([H])[H])c4C([H])([H])[C@]3([H])C([H])([H])[C@]([H])(O[H])[C@]1(C([H])([H])[H])O2
Central Molecule
79 atoms
SMILES: [H]OC1([H])C([H])([H])C([H])([H])C2(C([H])([H])[H])C3([H])C([H])([H])C([H])([H])C4([H])C2(OC13O[H])C([H])([H])[C@@]1(O[H])C2([H])C([H])([H])N3C([H])([H])C([H])(C([H])([H])[H])C([H])([H])C([H])([H])C3([H])[C@](O[H])(C([H])([H])[H])[C@@]2(O[H])C([H])(O[H])C([H])([H])[C@@]41O[H]
Central Molecule
80 atoms
SMILES: [H]OS(=O)(=O)c1c([H])c([H])c2c(c1[H])C1=NC2=NC2=c3c([H])c(S(=O)(=O)O[H])c([H])c([H])c3=C(N=C3N=C(N=C4[N-]C(=N1)c1c([H])c([H])c(S(=O)(=O)O[H])c([H])c14)c1c([H])c(C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])c([H])c([H])c13)[N-]2